| Cite this article as: Yang Tian,Peng Xin-Ying,Jian Xiao-Gang,Hu Ji-Bo,Yin Ming-Rui. Analysis of the effect of oxygen atoms on the surface of CVD diamond coatings based on first principles [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 011001 (in Chinese) |
| Analysis of the effect of oxygen atoms on the surface of CVD diamond coatings based on first principles |
| Hits 771 Download times 176 Received:December 28, 2021 Revised:February 16, 2022 |
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| DOI
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| Key Words
First principles CVD diamond Oxygen atom Adsorption Reaction heat and barrier |
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| Abstract
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| The first principles method was used to study the difference between two oxygen-doped structures formed by the adsorption of oxygen atoms on the surface of the CVD diamond coating and the difficulty of desorption of CO. The simulation calculation results show that the oxygen atoms are adsorbed on the top and bridge positions of the diamond surface to form a C=O carbonyl structure and a C-O-C ether structure, changing the local diamond structure directly bonded to it. The adsorption energy of the C-O-C structure is bigger than that of the C=O structure, and its structure is more stable. The energy barrier of CO formed by bond breaking and desorption of C = O structure is lower than that of C-O-C structure. CVD diamond coating surface desorption CO is mainly formed by C=O bond breaking. Hydrogen termination surface can enhance the bond formation of carbon atoms and increases the energy barrier of C=O desorption, while oxygen terminates the surface effect on the contrary, lowering the energy barrier of desorption. |
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